methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate

C3H7F3O3S2 — CID 170264462

IUPACmethyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate
SMILESCOS(=O)(=O)CCS(F)(F)F
InChIInChI=1S/C3H7F3O3S2/c1-9-11(7,8)3-2-10(4,5)6/h2-3H2,1H3
InChIKeyHFXCSOKBQLPPKA-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.42
Rot. Bonds4

About methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate

methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate (PubChem CID 170264462) has the molecular formula C3H7F3O3S2 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate
PubChem CID170264462
Molecular FormulaC3H7F3O3S2
Molecular Weight212.21 g/mol
Exact Mass211.98
IUPAC Namemethyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate
SMILESCOS(=O)(=O)CCS(F)(F)F
InChIInChI=1S/C3H7F3O3S2/c1-9-11(7,8)3-2-10(4,5)6/h2-3H2,1H3
InChIKeyHFXCSOKBQLPPKA-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate?
The IUPAC name of methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate (CID 170264462) is methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate.
What is the SMILES notation for methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate?
The canonical SMILES for methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate is COS(=O)(=O)CCS(F)(F)F.
What is the InChIKey of methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate?
The InChIKey is HFXCSOKBQLPPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7F3O3S2/c1-9-11(7,8)3-2-10(4,5)6/h2-3H2,1H3.
What are the key properties of methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate?
methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate has a molecular weight of 212.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoro-λ4-sulfanyl)ethanesulfonate is sourced from PubChem (CID 170264462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).